piperalin_CONF104_octanol

Title:	piperalin_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435178
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
piperalin_CONF104_octanol
Cl	4.726975	-1.303975	2.073465
Cl	5.508974	-0.441504	-0.846657
O	-0.972329	-1.793892	-0.498943
O	-0.470038	-2.101177	1.657735
N	-3.871608	1.454944	-0.337846
C	-4.483725	2.216503	-1.425731
C	-5.438171	3.255005	-0.836040
C	-3.138959	2.288745	0.599488
C	-4.743651	4.167993	0.167131
C	-4.045239	3.334017	1.232710
C	-3.096130	0.317189	-0.795557
C	-3.493336	2.848915	-2.409170
C	-3.119789	-0.833565	0.204865
C	-2.369475	-2.058144	-0.276955
C	-0.146150	-1.821509	0.528899
C	1.248385	-1.478774	0.143966
C	2.224848	-1.541029	1.131298
C	1.598067	-1.091572	-1.146374
C	3.536947	-1.222235	0.834041
C	2.910663	-0.773482	-1.443450
C	3.883890	-0.838150	-0.457966
H	-5.088917	1.503564	-1.996074
H	-6.257778	2.731165	-0.334779
H	-5.886425	3.838168	-1.644506
H	-2.276075	2.789037	0.127795
H	-2.721157	1.653147	1.383443
H	-5.468188	4.846354	0.624081
H	-4.010881	4.801880	-0.342124
H	-3.456706	3.968412	1.899589
H	-4.792752	2.830288	1.853509
H	-3.530684	-0.042841	-1.732885
H	-2.057350	0.595997	-1.029476
H	-4.032723	3.329357	-3.227813
H	-2.859464	3.608476	-1.949225
H	-2.834953	2.101558	-2.856065
H	-2.740148	-0.521456	1.180837
H	-4.156380	-1.143128	0.362759
H	-2.740968	-2.379879	-1.249963
H	-2.489124	-2.892377	0.415745
H	1.965152	-1.837582	2.138804
H	0.859588	-1.029024	-1.933099
H	3.180952	-0.472103	-2.446211

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.720180
Cl2	C21	1.717355
O3	C15	1.319012
O3	C14	1.439140
O4	C15	1.207223
N5	C8	1.452788
N5	C6	1.462242
N5	C11	1.450983
C6	H22	1.095368
C6	C7	1.528787
C6	C12	1.532308
C7	H24	1.092990
C7	C9	1.523895
C7	H23	1.094270
C8	C10	1.521482
C8	H25	1.103338
C8	H26	1.092304
C9	H28	1.094580
C9	C10	1.522746
C9	H27	1.092671
C10	H30	1.094491
C10	H29	1.092500
C11	H31	1.094094
C11	C13	1.525004
C11	H32	1.100689
C12	H33	1.091760
C12	H34	1.090998
C12	H35	1.091662
C13	H37	1.093289
C13	H36	1.092731
C13	C14	1.514832
C14	H38	1.090076
C14	H39	1.090914
C15	C16	1.486731
C16	C18	1.391826
C16	C17	1.390029
C17	C19	1.382604
C17	H40	1.081875
C18	C20	1.382875
C18	H41	1.080833
C19	C21	1.391824
C20	H42	1.081395
C20	C21	1.386554

Solvation input


CPCM Dielectric	-0.01735801Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.08861203	Eh
Nuclear Repulsion	1889.86187720	Eh
Electronic Energy	-3637.95048923	Eh
One Electron Energy	-6151.68844740	Eh
Two Electron Energy	2513.73795817	Eh
Potential Energy	-3491.10085596	Eh
Kinetic Energy	1743.01224394	Eh
Virial Ratio	2.00291241
Dispersion correction	-0.019297758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.35160	70.34602	-1.00558
y	28.51419	-28.11222	0.40196
z	-11.67197	9.97453	-1.69744
μ [Debye]			5.11784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08861203	Eh
Final Single Point Energy	-1748.10790978
CPCM Dielectric	-0.01735801	Eh
Nuclear Repulsion	1889.8618772	Eh
Dispersion correction	-0.019297758	Eh

Report data

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